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(3-Bromobenzoyl)pyrrolidine - 96%, high purity , CAS No.346721-91-3

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(3-Bromobenzoyl)pyrrolidine - 96%, high purity , CAS No.346721-91-3

COA

Grade & Purity:

≥96%

Cas Number: 346721-91-3
Molecular Weight: 254.1
PubChem CID: 766188

In stock

Item Number

B183891

Grouped product items
SKU	Size	Availability	Price	Qty
B183891-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,305.90

Basic Description

Synonyms	(3-BROMOBENZOYL)PYRROLIDINE \| 346721-91-3 \| (3-bromophenyl)(pyrrolidin-1-yl)methanone \| 1-(3-bromobenzoyl)pyrrolidine \| (3-bromophenyl)-pyrrolidin-1-ylmethanone \| MLS000531952 \| CBDivE_014134 \| SCHEMBL265991 \| CHEMBL1468334 \| DTXSID60354197 \| ZFWDUMGAQDJYAE-UHFFFAOYSA-N \| HMS2
Specifications & Purity	≥96%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Halobenzoic acids and derivatives
        Level6 3-halobenzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Halobenzoic acids and derivatives
Direct Parent	3-halobenzoic acids and derivatives
Alternative Parents	Benzamides N-acylpyrrolidines Benzoyl derivatives Bromobenzenes Aryl bromides Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	3-halobenzoic acid or derivatives - Benzamide - Benzoyl - N-acylpyrrolidine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(3-bromophenyl)-pyrrolidin-1-ylmethanone
INCHI	InChI=1S/C11H12BrNO/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2
InChIKey	ZFWDUMGAQDJYAE-UHFFFAOYSA-N
Smiles	C1CCN(C1)C(=O)C2=CC(=CC=C2)Br
Isomeric SMILES	C1CCN(C1)C(=O)C2=CC(=CC=C2)Br
Molecular Weight	254.1
Reaxy-Rn	15497162
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15497162&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	254.120 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	253.01 Da
Monoisotopic Mass	253.01 Da
Topological Polar Surface Area	20.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	213.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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